2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid

C14H20ClNO3 — CID 162720097

IUPAC2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(N(CCO)CCCl)cc1
InChIInChI=1S/C14H20ClNO3/c1-2-13(14(18)19)11-3-5-12(6-4-11)16(8-7-15)9-10-17/h3-6,13,17H,2,7-10H2,1H3,(H,18,19)
InChIKeyOOGNWWATRGKCEE-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.30
Rot. Bonds8

About 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid

2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid (PubChem CID 162720097) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
PubChem CID162720097
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(N(CCO)CCCl)cc1
InChIInChI=1S/C14H20ClNO3/c1-2-13(14(18)19)11-3-5-12(6-4-11)16(8-7-15)9-10-17/h3-6,13,17H,2,7-10H2,1H3,(H,18,19)
InChIKeyOOGNWWATRGKCEE-UHFFFAOYSA-N
XLogP2.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520
2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 3024105
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
CID 59189683
2-[N-(2-hydroxyethyl)-4-propan-2-ylanilino]ethanol
CID 22327727
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol
CID 10550517
1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
CID 21126688
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
[4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)
CID 59102068

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid?
The IUPAC name of 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid (CID 162720097) is 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(N(CCO)CCCl)cc1.
What is the InChIKey of 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid?
The InChIKey is OOGNWWATRGKCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-2-13(14(18)19)11-3-5-12(6-4-11)16(8-7-15)9-10-17/h3-6,13,17H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid?
2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 162720097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).